methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

C14H25NO4 — CID 546290

IUPACmethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCOC(=O)C=CC(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)9-11(7-8-12(16)18-6)15-13(17)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17)
InChIKeyOSYXEAIPHIBUPE-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (PubChem CID 546290) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.

Molecular Properties

Compound Namemethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
PubChem CID546290
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCOC(=O)C=CC(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)9-11(7-8-12(16)18-6)15-13(17)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17)
InChIKeyOSYXEAIPHIBUPE-UHFFFAOYSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 23239879
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 73453573
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-methylsulfonylhex-2-enoate
CID 10567784
tert-butyl N-[(E,4S)-8-amino-2,7,7-trimethyl-8-oxooct-5-en-4-yl]carbamate
CID 164848968
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
tert-butyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-1-cyano-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46198359
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The IUPAC name of methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (CID 546290) is methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.
What is the SMILES notation for methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The canonical SMILES for methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is COC(=O)C=CC(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The InChIKey is OSYXEAIPHIBUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)9-11(7-8-12(16)18-6)15-13(17)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17).
What are the key properties of methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is sourced from PubChem (CID 546290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).